N-(6-tert-butylpyrimidin-4-yl)-2-[[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide

C20H23ClN8O3S — CID 89436785

IUPACN-(6-tert-butylpyrimidin-4-yl)-2-[[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2cnc(CNC(=O)c3ncnc(NCCO)c3Cl)s2)ncn1
InChIInChI=1S/C20H23ClN8O3S/c1-20(2,3)12-6-13(26-9-25-12)29-18(31)11-7-23-14(33-11)8-24-19(32)16-15(21)17(22-4-5-30)28-10-27-16/h6-7,9-10,30H,4-5,8H2,1-3H3,(H,24,32)(H,22,27,28)(H,25,26,29,31)
InChIKeyOYZGRQAXHLKKME-UHFFFAOYSA-N
MW490.98 g/mol
LogP2.26
Rot. Bonds8

About N-(6-tert-butylpyrimidin-4-yl)-2-[[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide

N-(6-tert-butylpyrimidin-4-yl)-2-[[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 89436785) has the molecular formula C20H23ClN8O3S and a molecular weight of 490.98 g/mol. Its IUPAC name is N-(6-tert-butylpyrimidin-4-yl)-2-[[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-tert-butylpyrimidin-4-yl)-2-[[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide
PubChem CID89436785
Molecular FormulaC20H23ClN8O3S
Molecular Weight490.98 g/mol
Exact Mass490.13
IUPAC NameN-(6-tert-butylpyrimidin-4-yl)-2-[[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2cnc(CNC(=O)c3ncnc(NCCO)c3Cl)s2)ncn1
InChIInChI=1S/C20H23ClN8O3S/c1-20(2,3)12-6-13(26-9-25-12)29-18(31)11-7-23-14(33-11)8-24-19(32)16-15(21)17(22-4-5-30)28-10-27-16/h6-7,9-10,30H,4-5,8H2,1-3H3,(H,24,32)(H,22,27,28)(H,25,26,29,31)
InChIKeyOYZGRQAXHLKKME-UHFFFAOYSA-N
XLogP2.26
TPSA154.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.98
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butylpyrimidin-4-yl)-2-[[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(6-tert-butylpyrimidin-4-yl)-2-[[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide (CID 89436785) is N-(6-tert-butylpyrimidin-4-yl)-2-[[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(6-tert-butylpyrimidin-4-yl)-2-[[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(6-tert-butylpyrimidin-4-yl)-2-[[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide is CC(C)(C)c1cc(NC(=O)c2cnc(CNC(=O)c3ncnc(NCCO)c3Cl)s2)ncn1.
What is the InChIKey of N-(6-tert-butylpyrimidin-4-yl)-2-[[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is OYZGRQAXHLKKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN8O3S/c1-20(2,3)12-6-13(26-9-25-12)29-18(31)11-7-23-14(33-11)8-24-19(32)16-15(21)17(22-4-5-30)28-10-27-16/h6-7,9-10,30H,4-5,8H2,1-3H3,(H,24,32)(H,22,27,28)(H,25,26,29,31).
What are the key properties of N-(6-tert-butylpyrimidin-4-yl)-2-[[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide?
N-(6-tert-butylpyrimidin-4-yl)-2-[[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 490.98 g/mol, XLogP of 2.26, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-tert-butylpyrimidin-4-yl)-2-[[[5-chloro-6-(2-hydroxyethylamino)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89436785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).